PC-Compounds ::= { { id { id cid 63731127 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9 }, aid2 { 8, 9, 8, 5, 8, 16, 6, 17, 18, 6, 7, 10, 11, 12, 13, 14, 15, 19, 20, 21 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 10, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, conformers { { x { { 23081, 10, -4 }, { 12371, 10, -4 }, { 906, 10, -4 }, { -32224, 10, -4 }, { -12382, 10, -4 }, { -19024, 10, -4 }, { -20383, 10, -4 }, { 12118, 10, -4 }, { 35538, 10, -4 }, { -11323, 10, -4 }, { -19901, 10, -4 }, { -12733, 10, -4 }, { -22144, 10, -4 }, { -14936, 10, -4 }, { -30072, 10, -4 }, { 2024, 10, -4 }, { -36072, 10, -4 }, { -3861, 10, -3 }, { 43377, 10, -4 }, { 37856, 10, -4 }, { 35164, 10, -4 } }, y { { -4319, 10, -4 }, { 10098, 10, -4 }, { -6362, 10, -4 }, { 10876, 10, -4 }, { -3571, 10, -4 }, { 7018, 10, -4 }, { -16544, 10, -4 }, { 71, 10, -3 }, { 2095, 10, -4 }, { 51, 10, -3 }, { 3336, 10, -4 }, { 15988, 10, -4 }, { -20821, 10, -4 }, { -24025, 10, -4 }, { -14992, 10, -4 }, { -1363, 10, -3 }, { 18084, 10, -4 }, { 2965, 10, -4 }, { -2886, 10, -4 }, { 1125, 10, -4 }, { 12626, 10, -4 } }, z { { -4996, 10, -4 }, { 9319, 10, -4 }, { -2336, 10, -4 }, { -1373, 10, -4 }, { 2656, 10, -4 }, { -6236, 10, -4 }, { 3573, 10, -4 }, { 1427, 10, -4 }, { -2035, 10, -4 }, { 12791, 10, -4 }, { -1653, 10, -3 }, { -6633, 10, -4 }, { -636, 10, -3 }, { 9444, 10, -4 }, { 8415, 10, -4 }, { -9344, 10, -4 }, { -7468, 10, -4 }, { -2033, 10, -4 }, { -7802, 10, -4 }, { 8614, 10, -4 }, { -4977, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03CC75B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5818, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 16343979187330515440", "12932741 1 18272927266942024056", "12932764 1 18130226068263406602", "14325111 11 18335140907976084150", "14390081 3 18410569587173680725", "19973954 147 18339077228085843009", "20651381 32 18131352977619205398", "21040471 1 18261383395952302275", "23235685 24 18335697200645891701", "29004967 10 17775013400977152146", "3248919 1 16877943884145666698", "5084963 1 18268717275574150875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16352, 10, -2 }, { 513, 10, -2 }, { 126, 10, -2 }, { 76, 10, -2 }, { 226, 10, -2 }, { 26, 10, -2 }, { -5, 10, -2 }, { -82, 10, -2 }, { 48, 10, -2 }, { -113, 10, -2 }, { -8, 10, -2 }, { 9, 10, -2 }, { -8, 10, -2 }, { 37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 29879, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 24, 5, 23, 12, 3, 25, 4, 8, 7, 15, 6, 18, 11, 13, 2, 19, 9, 22, 10, 20, 17, 21, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "16 0.37", "17 0.36", "18 0.36", "2 -0.57", "3 -0.73", "4 -0.99", "5 0.3", "6 0.27", "8 0.78", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }